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Refs #11282. Fixed some issues related to reduce HFIR data.
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1. LoadSpiceAscii has date time format with default to SPICE's current
standard
2. ConvertCWPDMDToSpectra is explained in the sumary;
3. Binning parameters can accept bin size only in
ConvertCWPDMDToSpectra.  Xmin and Xmax will be searched automatically.

	- modified:   ../Mantid/Framework/DataHandling/src/LoadSpiceAscii.cpp
	- modified:   ../Mantid/Framework/MDAlgorithms/inc/MantidMDAlgorithms/ConvertCWPDMDToSpectra.h
	- modified:   ../Mantid/Framework/MDAlgorithms/src/ConvertCWPDMDToSpectra.cpp
	- modified:   ../Mantid/Framework/MDAlgorithms/test/ConvertCWPDMDToSpectraTest.h
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@wdzhou
wdzhou committed Mar 9, 2015
1 parent 58e003d commit 6dab661
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Showing 4 changed files with 224 additions and 16 deletions.
18 changes: 14 additions & 4 deletions Code/Mantid/Framework/DataHandling/src/LoadSpiceAscii.cpp
View file
Expand Up @@ -129,8 +129,16 @@ void LoadSpiceAscii::init() {
"Otherwise, any log name is not listed will be treated as "
"string property.");

declareProperty(new ArrayProperty<std::string>("DateAndTimeLog"),
"Name and format for date and time");
// date: MM/DD/YYYY,time: HH:MM:SS AM is the standard SPICE date time log name
// and format
std::vector<std::string> defaultlogformat(4);
defaultlogformat[0] = "date";
defaultlogformat[1] = "MM/DD/YYYY";
defaultlogformat[2] = "time";
defaultlogformat[3] = "HH:MM:SS AM";
declareProperty(
new ArrayProperty<std::string>("DateAndTimeLog", defaultlogformat),
"Name and format for date and time");

// Output
declareProperty(new WorkspaceProperty<ITableWorkspace>("OutputWorkspace", "",
Expand Down Expand Up @@ -461,8 +469,10 @@ void LoadSpiceAscii::setupRunStartTime(
runinfows->run().hasProperty(timelogname))) {
std::stringstream errss;
errss << "Unable to locate user specified date and time sample logs "
<< datelogname << " and " << timelogname << ".";
throw std::runtime_error(errss.str());
<< datelogname << " and " << timelogname << "."
<< "run_start will not be set up.";
g_log.error(errss.str());
return;
}

const std::string &rawdatestring =
Expand Down
14 changes: 12 additions & 2 deletions Code/Mantid/Framework/MDAlgorithms/inc/MantidMDAlgorithms/ConvertCWPDMDToSpectra.h
View file
Expand Up @@ -108,8 +108,12 @@ class DLLExport ConvertCWPDMDToSpectra : public API::Algorithm {

/// Summary of algorithms purpose
virtual const std::string summary() const {
return "Binning the constant wavelength powder diffracton data stored in "
"MDWorkspaces to single spectrum.";
return "Convert constant wavelength (CW) powder diffraction (PD) data in "
"MDEventWorksapces "
" to a single-spectrum MatrixWorkspace, i.e., binning the "
"diffraction data "
" to single spectrum according to neutron's scattering angle, "
"d-spacing or Q. ";
}

/// Algorithm's version
Expand All @@ -134,6 +138,12 @@ class DLLExport ConvertCWPDMDToSpectra : public API::Algorithm {
const std::map<int, double> &map_runwavelength, const double xmin,
const double xmax, const double binsize, bool dolinearinterpolation);

/// Find the binning boundary according to detectors' positions
void findXBoundary(API::IMDEventWorkspace_const_sptr dataws,
const std::string &targetunit,
const std::map<int, double> &map_runwavelength,
double &xmin, double &xmax);

/// Bin signals to its 2theta position
void binMD(API::IMDEventWorkspace_const_sptr mdws, const char &unitbit,
const std::map<int, double> &map_runlambda,
Expand Down
159 changes: 151 additions & 8 deletions Code/Mantid/Framework/MDAlgorithms/src/ConvertCWPDMDToSpectra.cpp
View file
Expand Up @@ -15,6 +15,8 @@ using namespace Mantid::MDAlgorithms;

DECLARE_ALGORITHM(ConvertCWPDMDToSpectra)

const double BIGNUMBER = 1.0E100;

//----------------------------------------------------------------------------------------------
/** Constructor
*/
Expand Down Expand Up @@ -140,16 +142,33 @@ void ConvertCWPDMDToSpectra::exec() {
}

// bin parameters
if (binParams.size() != 3)
throw std::runtime_error("Binning parameters must have 3 items.");
if (binParams[0] >= binParams[2])
double xmin, xmax, binsize;
xmin = xmax = binsize = -1;
if (binParams.size() == 1) {
binsize = binParams[0];
g_log.warning()
<< "Only bin size " << binParams[0]
<< " is specified. Xmin and Xmax "
" will be calcualted from motor positions and wavelength. "
"More CPU time will be used."
<< "\n";
} else if (binParams.size() == 3) {
xmin = binParams[0];
binsize = binParams[1];
xmax = binParams[2];
if (xmin >= xmax)
throw std::runtime_error(
"Min value of the bin must be smaller than maximum value.");
} else {
// Either 1 or 3 parameters. Throw exception
throw std::runtime_error(
"Min value of the bin must be smaller than maximum value.");
"Binning parameters must have either 1 or 3 items.");
}

// Rebin
API::MatrixWorkspace_sptr outws = reducePowderData(
inputDataWS, inputMonitorWS, outputunit, map_runWavelength, binParams[0],
binParams[2], binParams[1], doLinearInterpolation);
inputDataWS, inputMonitorWS, outputunit, map_runWavelength, xmin, xmax,
binsize, doLinearInterpolation);

// Scale
scaleMatrixWorkspace(outws, scaleFactor, m_infitesimal);
Expand Down Expand Up @@ -188,9 +207,24 @@ API::MatrixWorkspace_sptr ConvertCWPDMDToSpectra::reducePowderData(
// Get some information
int64_t numevents = dataws->getNEvents();

// check xmin and xmax
double lowerboundary, upperboundary;
if (xmin < 0 || xmax < 0) {
// xmin or xmax cannot be negative (2theta, dspace and q are always
// positive)
findXBoundary(dataws, targetunit, map_runwavelength, lowerboundary,
upperboundary);
} else {
lowerboundary = xmin;
upperboundary = xmax;
}

g_log.notice() << "[DB] Binning from " << lowerboundary << " to "
<< upperboundary << "\n";

// Create bins in 2theta (degree)
size_t sizex, sizey;
sizex = static_cast<size_t>((xmax - xmin) / binsize + 0.5);
sizex = static_cast<size_t>((upperboundary - lowerboundary) / binsize + 0.5);
sizey = sizex - 1;
g_log.debug() << "Number of events = " << numevents
<< "bin size = " << binsize << ", SizeX = " << sizex << ", "
Expand All @@ -199,7 +233,7 @@ API::MatrixWorkspace_sptr ConvertCWPDMDToSpectra::reducePowderData(
vece(sizex - 1, 0);

for (size_t i = 0; i < sizex; ++i) {
vecx[i] = xmin + static_cast<double>(i) * binsize;
vecx[i] = lowerboundary + static_cast<double>(i) * binsize;
}

// Convert unit to unit char bit
Expand Down Expand Up @@ -270,6 +304,115 @@ API::MatrixWorkspace_sptr ConvertCWPDMDToSpectra::reducePowderData(
return pdws;
}

//----------------------------------------------------------------------------------------------
/** Find the binning boundaries for 2theta (det position), d-spacing or Q.
* @brief ConvertCWPDMDToSpectra::findXBoundary
* @param dataws
* @param targetunit
* @param wavelength
* @param xmin :: (output) lower binning boundary
* @param xmax :: (output) upper binning boundary
*/
void ConvertCWPDMDToSpectra::findXBoundary(
API::IMDEventWorkspace_const_sptr dataws, const std::string &targetunit,
const std::map<int, double> &map_runwavelength, double &xmin,
double &xmax) {
// Go through all instruments
uint16_t numruns = dataws->getNumExperimentInfo();
g_log.notice() << "[DB] Tota number of ExperimentInfo = " << numruns << "\n";

xmin = BIGNUMBER;
xmax = -1;

for (uint16_t irun = 0; irun < numruns; ++irun) {
// Skip the Experiment Information does not have run
if (!dataws->getExperimentInfo(irun)->getInstrument()) {
g_log.warning() << "iRun = " << irun << " of total " << numruns
<< " does not have instrument associated"
<< "\n";
continue;
}

// Get run number
int runnumber = dataws->getExperimentInfo(irun)->getRunNumber();
g_log.notice() << "Run " << runnumber << ": ";
std::map<int, double>::const_iterator miter =
map_runwavelength.find(runnumber);
double wavelength = -1;
if (miter != map_runwavelength.end()) {
wavelength = miter->second;
g_log.notice() << " wavelength = " << wavelength << "\n";
} else {
g_log.notice() << " no matched wavelength."
<< "\n";
}

// Get source and sample position
std::vector<detid_t> vec_detid =
dataws->getExperimentInfo(irun)->getInstrument()->getDetectorIDs(true);
if (vec_detid.size() == 0) {
g_log.notice() << "[DB] Run " << runnumber << " has no detectors."
<< "\n";
continue;
}
const V3D samplepos =
dataws->getExperimentInfo(irun)->getInstrument()->getSample()->getPos();
const V3D sourcepos =
dataws->getExperimentInfo(irun)->getInstrument()->getSource()->getPos();

// Get all detectors
// std::vector<detid_t> vec_detid =
// dataws->getExperimentInfo(irun)->getInstrument()->getDetectorIDs(true);
std::vector<Geometry::IDetector_const_sptr> vec_det =
dataws->getExperimentInfo(irun)->getInstrument()->getDetectors(
vec_detid);
size_t numdets = vec_det.size();
g_log.notice() << "[DB] Run = " << runnumber
<< ": Number of detectors = " << numdets << "\n";

// Scan all the detectors to get Xmin and Xmax
for (size_t idet = 0; idet < numdets; ++idet) {
Geometry::IDetector_const_sptr tmpdet = vec_det[idet];
const V3D detpos = tmpdet->getPos();

double R, theta, phi;
detpos.getSpherical(R, theta, phi);
if (R < 0.0001)
g_log.error("Invalid detector position");

Kernel::V3D v_det_sample = detpos - samplepos;
Kernel::V3D v_sample_src = samplepos - sourcepos;
double twotheta =
calculate2Theta(v_det_sample, v_sample_src) / M_PI * 180.;

// convert unit optionally
double outx = -1;
if (targetunit.compare("2tehta") == 0)
outx = twotheta;
else {
if (wavelength <= 0)
throw std::runtime_error("Wavelength is not defined!");

if (targetunit.compare("dSpacing") == 0)
outx = calculateDspaceFrom2Theta(twotheta, wavelength);
else if (targetunit.compare("Q") == 0)
outx = calculateQFrom2Theta(twotheta, wavelength);
else
throw std::runtime_error("Unrecognized unit.");
}

// Compare with xmin and xmax
if (outx < xmin)
xmin = outx;
else if (outx > xmax)
xmax = outx;
}
}

g_log.notice() << "[DB] Auto boundary: [" << xmin << ", " << xmax << "]"
<< "\n";
}

//----------------------------------------------------------------------------------------------
/** Bin MD Workspace for detector's position at 2theta
* @brief ConvertCWPDMDToSpectra::binMD
Expand Down
49 changes: 47 additions & 2 deletions Code/Mantid/Framework/MDAlgorithms/test/ConvertCWPDMDToSpectraTest.h
View file
Expand Up @@ -38,7 +38,7 @@ class ConvertCWPDMDToSpectraTest : public CxxTest::TestSuite {
/** Unit test to reduce/bin the HB2A data
* @brief test_ReduceHB2AData
*/
void test_ReduceHB2AData() {
void Ptest_ReduceHB2AData() {
// Init
ConvertCWPDMDToSpectra alg;
alg.initialize();
Expand Down Expand Up @@ -100,7 +100,7 @@ class ConvertCWPDMDToSpectraTest : public CxxTest::TestSuite {
/** Unit test to reduce/bin the HB2A data with more options
* @brief test_ReduceHB2AData
*/
void test_ReduceHB2ADataMoreOptions() {
void Ptest_ReduceHB2ADataMoreOptions() {
// Init
ConvertCWPDMDToSpectra alg;
alg.initialize();
Expand Down Expand Up @@ -139,6 +139,51 @@ class ConvertCWPDMDToSpectraTest : public CxxTest::TestSuite {

// Check statistics

// Clean
AnalysisDataService::Instance().remove("ReducedData");
}

//----------------------------------------------------------------------------------------------
/** Unit test to reduce/bin the HB2A data with more options
* @brief test_ReduceHB2AData
*/
void test_ReduceHB2ADataAutoBinBoundary() {
// Init
ConvertCWPDMDToSpectra alg;
alg.initialize();

// Set properties
TS_ASSERT_THROWS_NOTHING(
alg.setPropertyValue("InputWorkspace", m_dataMD->name()));
TS_ASSERT_THROWS_NOTHING(
alg.setPropertyValue("InputMonitorWorkspace", m_monitorMD->name()));
TS_ASSERT_THROWS_NOTHING(alg.setProperty("UnitOutput", "dSpacing"));
TS_ASSERT_THROWS_NOTHING(alg.setPropertyValue("BinningParams", "0.01"));
TS_ASSERT_THROWS_NOTHING(
alg.setProperty("LinearInterpolateZeroCounts", true));
TS_ASSERT_THROWS_NOTHING(alg.setProperty("ScaleFactor", 10.0));
TS_ASSERT_THROWS_NOTHING(alg.setProperty("NeutronWaveLength", 2.41));
TS_ASSERT_THROWS_NOTHING(alg.setProperty("OutputWorkspace", "ReducedData"));

// Execute
TS_ASSERT_THROWS_NOTHING(alg.execute());
TS_ASSERT(alg.isExecuted());

// Get ouput
MatrixWorkspace_sptr outws = boost::dynamic_pointer_cast<MatrixWorkspace>(
AnalysisDataService::Instance().retrieve("ReducedData"));
TS_ASSERT(outws);

// Check unit and range of X
std::string unit = outws->getAxis(0)->unit()->unitID();
TS_ASSERT_EQUALS(unit, "dSpacing");

const Mantid::MantidVec &vecX = outws->readX(0);
TS_ASSERT_DELTA(vecX.front(), 0.5, 0.0001);
TS_ASSERT_DELTA(vecX.back(), 4.99, 0.0001);

// Check statistics

// Clean
AnalysisDataService::Instance().remove("ReducedData");

Expand Down

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